Page 1
1 CEFRC2-4, 2014
Reciprocating Internal Combustion Engines
Prof. Rolf D. Reitz
Engine Research Center
University of Wisconsin-Madison
2014 Princeton-CEFRC
Summer School on Combustion
Course Length: 15 hrs
(Mon.- Fri., June 23 – 27, 2014)
Copyright ©2014 by Rolf D. Reitz.
This material is not to be sold, reproduced or distributed without
prior written permission of the owner, Rolf D. Reitz.
Part 4: Heat transfer, NOx and Soot Emissions
Page 2
Short course outine:
Engine fundamentals and performance metrics, computer modeling supported
by in-depth understanding of fundamental engine processes and detailed
experiments in engine design optimization.
Day 1 (Engine fundamentals)
Part 1: IC Engine Review, 0, 1 and 3-D modeling
Part 2: Turbochargers, Engine Performance Metrics
Day 2 (Combustion Modeling)
Part 3: Chemical Kinetics, HCCI & SI Combustion
Part 4: Heat transfer, NOx and Soot Emissions
Day 3 (Spray Modeling)
Part 5: Atomization, Drop Breakup/Coalescence
Part 6: Drop Drag/Wall Impinge/Vaporization/Sprays
Day 4 (Engine Optimization)
Part 7: Diesel combustion and SI knock modeling
Part 8: Optimization and Low Temperature Combustion
Day 5 (Applications and the Future)
Part 9: Fuels, After-treatment and Controls
Part 10: Vehicle Applications, Future of IC Engines
Part 4: Heat transfer, NOx and Soot Emissions
2 CEFRC2-4, 2014
Page 3
Scorching Detonation Cracking
Engine heat transfer
Up to 30% of the fuel energy is lost to wall heat transfer
Can influence engine ignition/knock
Engine durability – catastrophic engine failure
Challen, 1998
3 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 4
Heat transfer
c s r
II p Q Q Q
t
u u J
Gas phase energy equation
Radiation source term
4
, 4r
bQ I d I
Ω
r r Ω Ω r
* *ln 2.1 33.34
2.1ln 2.5
g p g g w
w
C u T T T y G uq
y
* ln
2.1ln 2.5
p g g w
w
C u T T Tq
y
2.12.1w
g p
qdTG
dy C y
2.1 * ln
2.1ln 2.5
gg
w
Tu T
TdT
dy y y
Wall heat flux (account for compressibility)
With radiation Without radiation
G radiative heat flux = qwr
Han, 1995
Wang, 2012
4 CEFRC2-4, 2014
wall
Dy
qw
* /y yu D u*
Part 4: Heat transfer, NOx and Soot Emissions
Page 5
Radiation modeling
Radiation Transfer Equation:
Scattering terms, , S ~ usually neglected compared to absorption
Radiation intensity at wall
surface emissivity
, , ,4
snet s bI a I I S
Ω r Ω r Ω r r Ω
net absorption coefficient, scattering coefficient netas
net sa extinction coefficient
4
wb
TI
r
4
0
,r
w wG q I d T
n Ω
n Ω r Ω Ω
Back body radiative flux (independent of angle)
Discrete ordinates model
1
4nDir
r m m
b
m
Q I I
r r r
s
Wiedenhoefer, 2003
5 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 6
Soot and gas absorption
Total absorption coefficient
Soot absorption
Wide band model for CO2 and H2O
2 2net soot CO H Oa a a
-11260 msoot soota C T CO2 absorption bands
2
3
1
2,
1b band center C T
band center
CT
e
1
, , ln 1 , ,g e g e
e
a T P L T P LL
2 2
1 1 1 1 1fuel CO CO H O
Importance of soot:
1gasa
T soota T
4
4
, 4r
b gas sootQ a I d I a a T
Ω
r r Ω Ω r 3 5
gas sootT T
6 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Wiedenhoefer, 2003a
Page 7
Wall heat transfer
Conjugate heat transfer modeling
ERC - Heat Conduction in Components code (HCC)
Iterative coupling
between HCC
and CFD code
Unstructured
HCC Mesh
Wiedenhoefer, 2000
7 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 8
8 CEFRC2-4, 2014
Wall heat transfer
Cut Plane
Cummins N14 engine
. . . . . . . . .
Caterpillar SCOTE engine
Wiedenhoefer, 2000 Part 4: Heat transfer, NOx and Soot Emissions
Page 9
-20 -15 -10 -5 0
560
580
600
620
640
660
680
700
720
740
No Radiation
Run 1
Run 2
Run 3
With Radiation
Run 1
Run 2
Run 3
Pe
ak P
isto
n T
em
pe
ratu
re [
K]
Start of Injection, ATDC
F = 0.7
Predicted piston temperature - CDC
Effect of radiation on wall heat loss
Total heat loss increased by 30% due to
radiation.
34% - head, 19% - liner, 47% - piston.
Lowers bulk gas temperatures
Results in lower NOx and higher soot
NOx reduced by as much as 30% (ave)
-20 -15 -10 -5 0
2
4
6
8
10
12
14
16
NO
x [
g/k
Wh
]
Start-of-injection, ATDC
F = 0.5
Uniform Temp / No rad
Non-uniform Temp / With Rad
F = 0.7
Uniform Temp / No rad
Non-uniform Temp / With Rad
Wiedenhoefer, 2003
9 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 10
Exhaust Surge Tank
#4
#3
#2
#1
4-cylinder engine head cylinder #1,3,4 deactivated
Horiba Hydrocarbon
Analyzer
Horiba Analyzers NOx CO O2
Exhaust CO2 Intake CO2
AVL 415S Smoke Meter
DC Dyno
Port Fuel
Injectors
Barrel Heater
Air Heater
Intake Surge Tank
Dry Compressed Air
Chilled Water
Water Heater
EGR Heat Exchanger
Direct Injector
Swirl Control Valves
Choked Flow Orifices
Engine Geometry
Base Engine GM 1.9L Diesel
Compression Ratio 16.3
Displacement (Liters) 0.477
Stroke (mm) 90.4
Bore (mm) 82
Intake Valve Closing -132° aTDC
Exhaust Valve Opening 112° aTDC
Swirl Ratio 1.5 -4.8
Piston Bowl Type
Stock (Re-
entrant)
Port Fuel Injectors
Included Spray Angle 20°
Injection Pressure (bar) 2 to 10
Rated Flow (cc/sec) < 10
Bosch Common Rail Injector
Number of Holes 7
Hole Diameter (mm) 0.14
Included Spray Angle 155°
Injection Pressure (bar) 250 to 1000 bar
10 CEFRC2-4, 2014
Wall heat flux measurements
Gingrich, 2014 Part 4: Heat transfer, NOx and Soot Emissions
Page 11
1
2 3
4
5 6
7
Receiver
Data Acqusition
Power Converter
Primary Coil (Engine
Mounted)
Secondary Coil
(Piston Mounted)
Transmitter
Thermocouples
Inductive PowerSupply
Piston
11 CEFRC2-4, 2014
( ) [ cos( ) sin( )]m n nT t T A n t B n t
1
( ) [( )cos( ) ( )sin( )]2
N
m l n n n n
n
k nq T T k A B n t A B n t
l
Dynamic Steady
• Fourier analysis is applied to find dynamic heat flux
• Integral of the dynamic heat flux over the full cycle is zero
Part 4: Heat transfer, NOx and Soot Emissions Gingrich, 2014
Page 12
Mode 1 Mode 2 Mode 3 Mode 4
Speed (RPM) 1490 1900 2300 2300
IMEPg (bar) 4.2 5.7 5.7 8
CA50 (degATDC) 4 5 4.5 8
Swirl 1.5 1.5 1.5 1.5
Intake Temperature (C) 75 50 50 35
Intake Pressure (kPa) 115 130 130 188
ERG (%) 0 0 0 55
Regime Fuel
HCCI 91PON Gasoline / n-heptane
RCCI F76 / 91PON Gasoline
CDC F76
Combustion strategy effects - CDC / HCCI / RCCI
Fuels:
12 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Gingrich, 2014
Page 13
Mode 3
-20 -10 0 10 20 30 40
0
50
100
150
Crank Angle [deg]
AH
RR
[J/d
eg
]
Heat Release Rate
-20 -10 0 10 20 30 40
0
1
2
3
4
5x 10
6
Crank Angle [deg]
Heat F
lux [W
/m2]
Location 7
Tm
=191.8C
Tm
=182.1C
Tm
=158.5C
-20 -10 0 10 20 30 40
0
1
2
3
4
5x 10
6
Crank Angle [deg]
Heat F
lux [W
/m2]
Location 3
Tm
=169.1C
Tm
=155.4C
Tm
=140.6C
-400 -200 0 200 400120
125
130
135
140
145
150
Crank Angle [deg]
Tem
pera
ture
[C
]
Location 3 Temperature
CDC
HCCI
RCCI
5.7 bar IMEPg
5 deg ATDC CA50
2300 rev/min
13 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Combustion strategy effects Heat release rate
Gingrich, 2014
Page 14
1 2 3 40
1000
2000
3000
4000
5000
6000
Mode
Inte
gra
ted
He
at F
lux [J/m
2]
Location 3
CDC
HCCI
RCCI
1 2 3 40
1000
2000
3000
4000
5000
6000
Mode
Inte
gra
ted
He
at F
lux [J/m
2]
Location 7
CDC
HCCI
RCCI
1 2 3 40
1000
2000
3000
4000
5000
6000
Mode
Inte
gra
ted
He
at F
lux [J/m
2]
Location 7
CDC
HCCI
RCCI
1 2 3 40
1000
2000
3000
4000
5000
6000
Mode
Inte
gra
ted
He
at F
lux [J/m
2]
Location 7
CDC
HCCI
RCCI
14 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Combustion strategy effects - CDC / HCCI / RCCI
Heat losses significantly less with low temperature combustion strategies
Gingrich, 2014
Page 15
Compare CDC and RCCI
combustion at matched
CA50, load, Φg
(4.6°CA ATDC, 0.35)
RCCI piston heat flux
measured to be lower
than CDC
Area integrated HX and
temp. determined RCCI
CDC
Hendricks, 2014
CDC RCCI
∫Piston HX fuel
energy (%)
7.7 5.9
GTE (%) 51.2
52.7
Heavy-duty diesel heat flux data
15 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 16
Engine emissions - transportation & toxic air pollutants
Toxic air pollutants - Hazardous Air Pollutants or HAPs known to cause or
suspected of causing cancer or other serious health ailments. - Clean Air Act Amendments of 1990 lists 188 HAPs from transportation.
In 2001, EPA issued Mobile Source Air Toxics Rule:
- identified 21 MSAT compounds.
- a subset of six identified having the greatest influence on health: benzene, 1,3-butadiene, formaldehyde, acrolein, acetaldehyde,
and diesel particulate matter (DPM).
Harmful effects on the central nervous system:
BTEX/N/S - benzene, toluene, ethylbenzene, xylenes, Naphthalene, Styrene
Criteria air contaminants (CAC), or criteria pollutants - air pollutants that cause smog, acid rain and other health hazards.
EPA sets standards on:
1.) Ozone (O3),
2.) Particulate Matter (soot): PM10, coarse particles: 2.5 micrometers (μm) to 10 μm in size
PM2.5, fine particles: 2.5 μm in size or less
3.) Carbon monoxide (CO), 4.) Sulfur dioxide (SO2),
5.) Nitrogen oxides (NOx), 6.) Lead (Pb)
16 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 17
Engine emissions - transportation & toxic air pollutants
17 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Curtis, 2014
Page 18
Diesel emission solutions – Selective Catalytic Reduction (SCR) and Diesel Particulate Filter (DPF)
EGR?
SCR? Cummins Cu-Zeolite with DEF for 2010
Claim 3-5% fuel economy gain (Class 8 truck 1% ≈$1,000 per year)
“StableGuard Premix” dose rate ~2% of fuel consumption rate
Cost? $3/gal? AdBlue at pump in Germany $12/gal
Volvo announced surcharge of $9,600 for 2010 compliance
(complex – dosing rate, DEF freezes at 12F, gasifies at 130F)
Plus $7,500 for 2007 compliance AT system cost equals cost of engine!
Navistar – no SCR
Enabling technologies (Cost?):
Improved combustion bowl design - PCCI
Improved EGR valves, air-handling, VVA
Twin-series turbochargers, inter-stage cooling
High-pressure CR fuel injection (31,800 psi)
US EPA 2010 HD soot: 0.0134 g/kW-hr
NOx: 0.2682 g/kW-hr.
1.)
2.)
18 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 19
Zeldo’vich thermal NOx mechanism
ERC 12-step NOx model is based on GRI-Mech v3.11 and includes:
Thermal NOx
Prompt NOx around 1000 K.
Extensions
NO can convert HCN and NH3
Interaction between NO and Soot
NOx modeling
Rate controlling step due to high N2 bond strength
Yoshikawa, 2008
Zeldovich, 1946
Fenimore, 1979
Eberius, 1987
Guo, 2007
19 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 20
ERC 12 step NOx Mechanism
SENKIN2 used to predict species histories.
XSENKPLOT used to visualize reaction pathways and identify important reactions and species.
Reduced mechanism validated for test temperatures from 700K to 1100 K and equivalence ratios from 0.3 to 3.0.
Four additional species (N, NO, N2O, NO2) and 12 reactions added to ERC PRF mechanism
Kong, 2007
Detailed mechanism: Smith, GRI-mech, 2005
20 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 21
ERC 12 step NOx mechanism
2
2
2 2 2
2
2 2
2 2 2
2 2
2 2
2
2 2
2
N NO N O
N O NO O
N + OH NO H
N O O N O
N O O 2NO
N O H N OH
N O OH N HO
N O M N O M
HO NO NO OH
NO O M NO M
NO O NO O
NO H NO OH
GRI mechanism results Reduced mechanism results
Comparison of NOx predictions (T=900K, P=3.7MPa)
Diesel spray computations
Detailed mechanism: Smith, GRI-mech, 2005
21 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Kong, 2007
Page 22
CH radical and HCN bridge in fuel-rich regions
Tini=769K
Pini=40bar
Time=100ms
φ=1.0 φ=3.0 N group
CxHy group
Constant
volume
SENKIN
analysis with
ERC n-heptane
mechanism &
GRI ver.3 NOx
mechanism
Absolute Flux
normalized to
NO by
XSENKPLOT
Competing?
Yoshikawa, 2008
22 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 23
23
Influence of soot radiation on combustion and NOx
BW: measured
Colored: prediction
Yoshikawa, 2009
Musculus, 2005
23 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 24
0
2
4
6
8
-15 -10 -5 0 5 10 15 20SOI [CAD]
Max S
INL [a.u
.]
Model w/ radiation
Musculus (2005)
0
20
40
60
80
100
120
140
-15 -10 -5 0 5 10 15 20
SOI [CAD]
NO
x [g/k
gfu
el]
Musculus (2005)
0
10
20
30
40
50
60
70
80
-15 -10 -5 0 5 10 15 20
SOI [CAD]
NO
x [g/k
gfu
el]
Model w/o radiation
Model w/ radiation
Model w/o soot and radiation
Measured
soot
Predicted
“NOx bump”
“NOx bump” not observed in prediction, but
reduction in predicted NOx seen with retard of
SOI (~ SOI=8 CAD ATDC)
Radiation lowers predicted NOx ~ 7.5 %
Absence of soot lowered predicted NOx ~ 2.5 %
NOx model underpredicts measured NOx
Magnitude sensitive to turbulent Schmidt #
Influence of soot radiation on combustion and NOx
Yoshikawa, 2009
24 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 25
Particulate emissions
25 CEFRC2-4, 2014
Regulated emissions PM2.5
Greatest health risk - fine particles
can lodge deeply into the lungs
New challenge - engines must meet
particulate number-based regulations (PN).
Euro 6:
PN limit 6.0e11 particles/km for vehicles
produced after 2017.
California Air Resources Board (CARB)
LEV III:
Total PM mass: 3.8 mg/km for 2014
and 1.9mg/km for 2017
PN: 3.8e12 and 1.9e12 particle/km.
Part 4: Heat transfer, NOx and Soot Emissions Kittelson, 1998
Page 26
Soot modeling at the ERC
Soot models
Two-step model Multi-step
Phenomenological
(MSP) model
PAH chemistry
Patterson, SAE 940523
Kong, ASME 2007
Vishwanathan & Reitz, SAE
2008-01-1331
Vishwanathan & Reitz, 2009
Kazakov & Foster, SAE 982463
Tao, 2009
Tao, SAE 2006-01-0196
Tao, 2006
Vishwanathan & Reitz, SAE 2008-
01-1331
Vishwanathan &
Reitz, CST 2010
Models of soot formation/oxidation – Kennedy, Prog. Energy Comb. Sc., 1997
Soot processes in engines - Tree and Svenson, Prog. Energy Comb. Sc., V2007
26 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 27
ssf so
d(M )=M -M
dt
0.5
sf sf sf C2H2M =A P exp(-E /RT) M
so nsc s
s nom
6M = W M
ρ D
Two-step model
Hiroyasu soot formation
Nagle and Strickland-Constable (NSC)
oxidation
Net soot mass
C2H2 soot precursor
ρs = Soot density = 2 g/cm3
Dnom = assumed nominal soot diameter
= 25 nm
Wnsc = NSC oxidation rate/area
Mc2h2 = C2H2 Mass, Ms = Mass of soot
“tuning” constant
Hiroyasu & Kadota, SAE 760129
Nagle & Strickland-Constable, 1962
27 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 28
SANDIA spray chamber:
Vishwanathan, 2008
C2H2 inception occurs at lift-off location
Inclusion of PAH chemistry needed for accurate prediction of soot form/oxid.
Soot mass comparison
0
0.5
1
1.5
2
0 20 40 60 80 100 120
Distance from Injector (mm)
So
ot
Ma
ss (
mic
ro g
ms)
Expt.
Model
Model predicted soot inception location
→ Lift-off length position
Performance of two-step soot model
Pickett, 2004
28 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 29
HCHO flame soot
10 mm 90 mm
100 mm 0 mm
Heptane
injection
C2H2 inception occurs at lift-off location
Inclusion of PAH chemistry needed for accurate prediction of soot form/oxid.
Performance of two-step soot model
Sandia experiment
Model
Pickett, 2004
29 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2008
Vishwanathan, 2008
Page 30
30 CEFRC2-4, 2014
Phenomenological
soot models
Part 4: Heat transfer, NOx and Soot Emissions
Page 31
Reduced PAH mechanism
Reduced PAH mechanism of Xi & Zhong, 2006 based
on detailed mechanism of Wang &Frenklach, 1997 was
integrated (20 species and 52 reactions)
A1 formation through propargyl radical (C3H3)
Higher aromatics formed through HACA scheme
(hydrogen abstraction, carbon addition)
Reaction Arrhenius parameters-A, n, E. (Units of A in mole-
cm-sec-K and units of E in cal/mole)
C3H3 + C3H3 → A1 2.0E+12, 0.0, 0.0
A1- + C4H4 ↔ A2 + H 2.50E+29, -4.4, 26400.0
A1+ A1-↔ P2 + H 1.10E+23, -2.9, 15890.0
A2-1 + C4H4 ↔ A3 + H 2.50E+29, -4.4, 26400.0
A1C2H* + A1 ↔ A3 + H 1.10E+23, -2.9, 15890.0
A3-4 + C2H2↔ A4 + H 3.00E+26, -3.6, 22700.0
A1 = benzene, A2 = naphthalene, P2 = biphenyl, A3 = phenanthrene, A4= pyrene, A1- = phenyl,
A2-1 = 1-naphthyl, A3-4 = 4-phenanthryl, A1C2H* = phenylacetylene radical
Vishwanathan, 2009
31 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 32
Amount of dry-carbon mass locked-up in aromatic precursors small compared to
measured soot
PAH species
0 20 40 60 80 100
1E-5
1E-4
1E-3
0.01
0.1
1
Expt. soot mass
A4
A3
A2
A1
C2H
2
Soo
t/C
arbo
n m
ass
in p
recu
rsor
s (
g)
Distance from Injector (mm.)
15% O2
X=0 mm X=85 mm
Soot mass fraction
15% O2, A3 is precursor
Expt.
CFD
Improvement in soot location
Reduced PAH mechanism implemented considering up to 4 aromatic rings (pyrene)
- A3 (Phenanthrene) used as precursor for soot formation model
~ peak of 0.016 ppm
Sandia expts: Pickett & Idicheria, 2006
32 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2009
Page 33
Soot model implementation
1. Soot inception through A4:
2. C2H2 assisted surface growth:
3. Soot coagulation:
1 1 1ω -1= k [A ], k = 2000 {s }4
2 2 2 2 2
p
ω { }
N { }p
{
4 -1= k [C H ], k = 9.0 10 exp(-12100/T) S s
2 -1S = πd cm
1/36Y ρ
c(s)d = cm}
πρ Nc(s)
Surface area per
unit volume
Particle size
Graphitization
YC(S) = soot mass fraction
N = soot number density (per cc)
ρC(S) = 2.0 gm/cm3
MC(S) = MW of carbon
Kbc = Boltzmann’s constant
Ca = agglomeration constant = 9
1ωC H (A ) 16C(s) + 5H 16 10 4 2
2ωC(s) +C H 3C(s) + H2 2 2
3ωnC(s) C(s)n
3
1/6 1/26M ρY6K Tc(s) c(s) 1/6 11/6 -3 -1bcω = 2C [ ] [N] {particles cm s }aπρ ρ Mc(s) c(s) c(s)
Mono –disperse locally: All soot in a comp. cell have same diameter
Vishwanathan, 2010
Leung, 1991
Leung, 1991
33 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions
Page 34
4. O2 assisted soot oxidation (NSC model):
5. OH assisted oxidation (Modified Fenimore and Jones model):
4c(s)
K PA O12 -3 -12ω = x+K P (1-x) S {mol cm s }B OM 1+K P 2Z O2
x = P (P + (K /K ))T BO O2 2
-2 -1 -1K = 30.0 exp (-15800/T) {g cm s atm }A
-3 -2 -1 -1K = 8.0 10 exp (-7640/T) {g cm s atm }B
5 -2 -1K = 1.51 10 exp (-49800/T) {g cm s }T
-1K = 27.0 exp (3000/T) {atm }Z
-1/25 OH OH
-3 -1 ω = (12) 10.58 γ X T S {mol cm s }
x = fraction of A sites
(1-x) = fraction of B sites
PO2 = partial pressure of O2
KA,B,T,Z = rate constants
XOH = mole fraction of OH
γOH = OH collision efficiency = 0.13
41 ωC(s) + O CO22
52
1ωC(s) + OH CO + H
2
Soot model implementation
Fenimore, 1967
34 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2010
Page 35
6. PAH-assisted surface-growth
k = number of carbon atoms and j = number of hydrogen atoms,
γks = 0.3 is the collision efficiency between soot and PAH, βks = collision frequency,
di = collisional diameter of PAH, dA = size of single aromatic ring = 1.393√3 Ǻ,
μi,j = Reduced mass of colliding species = Mass of PAH,
mi = mass of PAH expressed in terms of number of carbon atoms - k
Most models consider only mono-aromatic benzene as growth species.
6ω
k,j 2 6 ks ks k,j
jC(s) + PAH C(s+k) + H , ω = γ β PAH N
2
2 3 -1bcks p PAH
i,j
π K Tβ = 2.2 (d + d ) cm s
2 μ
iPAH A
2md = d
3
Soot model implementation
35 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2010
Page 36
7. Transport equations:
M = ρYc(s) (soot species density) and N (number density) with N being treated
as passive species
Thermophoresis term implemented as a source term
dnuci = 1.25 nm (~100 carbon atoms)
M
M μ M μ TM ξ M S
SC ρ ρ Tv
t
πηξ=0.75 (1+ ) , η = 0.9
8
M 1 2 6 4 5 c(s)-3 -1S = 16ω + 2ω +6ω - ω - ω M {g cm s } for ρYc(s)
M 1 3
Mc(s) -3 -1S = 16ω - ω {particles cm s } for NMnuci
π 3 M = d ρ nuci nuci c(s)6
Thermophoresis Source terms diffusion convection
Soot model implementation
36 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2010
Page 37
37 CEFRC2-4, 2014
Jiao, 2014
70,000 cells at BDC,
including the intake
and exhaust manifolds
and cylinders.
Spark plug: at center of cylinder head.
Completely homogeneous fuel/air mixture at IVC
Experiment: EPA Tier II EEE certification fuel, 28% aromatics.
ERC KIVA code simulations:
DPIK ignition model, G-Equation combustion model.
Fuel: iso-octane/28% toluene by volume.
MultiChem mechanism:
ic8h18/nc7h16/c7h8/PAH (79 species & 379 reactions)
Soot mass and particle diameter prediction
Premixed charge SI engine particulate modeling
Part 4: Heat transfer, NOx and Soot Emissions
Page 38
•38
Soot formation prediction
-40 -20 0 20 40 60 80
0.00
0.01
0.02
0.03
0.78; 0.26
0.98; 0.33
1.2 ; 0.41
1.3 ; 0.44
1.4 ; 0.48
1.5 ; 0.51
Incylin
de
r soo
t (g
/kg-f
)
Crank Angle (deg)
F; C/O
680 700 720 740 760 780 800 CAD
Predicted soot mass no longer reduces significantly after 80 ATDC.
Soot produced at 80 ATDC increases with increase of φ.
Soot formation dominates first and then soot oxidation begins to
play a key role. Peak in-cylinder soot mass increases w/ an
increase of φ.
38 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Jiao, 2014
Page 39
-4 -3 -2 -1 0 1 2 3 4500
1000
1500
2000
2500
3000
3500 Incylinder temperature
G (-)
T
em
pe
ratu
re (
K)
Radial position (cm)
TDC
-2
-1
0
1
2
3
4
G (-)
-4 -3 -2 -1 0 1 2 3 40
5x10-10
1x10-9
2x10-9
2x10-9
C2 H
2 mass fra
ctio
n (-)
A4 m
ass fra
ction
(-)
Radial position (cm)
A4 mass fractionTDC
0
1x10-4
2x10-4
3x10-4
4x10-4
5x10-4
6x10-4
C2H
2 mass fraction
TDC φ =1.5
C2H2
A4
----------------burnt-----------------
----------------burnt-----------------
39 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Jiao, 2014
Page 40
-4 -3 -2 -1 0 1 2 3 40
1x10-6
2x10-6
3x10-6
4x10-6
Soot mass fraction
Radial position (cm)
TDC
10-6
10-5
10-4
10-3
10-2
10-1
100
101
O2 mass fraction
OH mass fraction
O2 , O
H m
ass fra
ctio
n (-)
Soo
t m
ass fra
ction
(-)
-4 -3 -2 -1 0 1 2 3 41x10
-21x10
01x10
21x10
41x10
61x10
81x10
101x10
12
TDC Number density
Nu
mbe
r density (
#/c
m3)
Partic
le s
ize
(nm
)
Radial position (cm)
0
100
200
300
400
Particle size
TDC φ =1.5
nd
dp
O2
OH soot
---------------burnt-------------
---------------burnt-------------
40 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Jiao, 2014
Page 41
-4 -3 -2 -1 0 1 2 3 40
2x10-7
4x10-7
6x10-7
8x10-7
1x10-6
Soot mass fraction
Radial position (cm)
800 aTDC
0
2x10-5
4x10-5
6x10-5
8x10-5
1x10-4
O2 mass fraction
OH mass fraction
O2 , O
H m
ass fra
ctio
n (-)
Soo
t m
ass fra
ction
(-)
-4 -3 -2 -1 0 1 2 3 41x10
-2
1x100
1x102
1x104
1x106
1x108
800 aTDC
Number density
Nu
mbe
r density (
#/c
m3)
Partic
le s
ize
(nm
)
Radial position (cm)
0
100
200
300
400
500
Particle size
800 ATDC φ =1.5
soot
O2
OH
dp
nd
41 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Jiao, 2014
Page 42
10 1001x10
2
1x103
1x104
1x105
1x106
1x107
1x108
1x109
1x1010
dN
/dlo
g(d
p)
(#/c
m3)
dp (nm)
FC/O
reference
expt
Experiment [1] Simulation
Nearly identical PSDs until about φ =1.3,
nd sharply declines with increase of dp.
When φ >1.3, nd consistently increases
with increasing φ , and decreases gradually
with increasing dp.
For φ <1.4, shape of PSDs is very flat and broad,
which is different from experiment, but looks
like PSDs for A/F of 14.6 for engine loads
lower than 4 bar in Ref. [2].
For φ =1.4 and 1.5 , magnitude of nd of small
particles are well represented, nd decreases
with increasing dp.
[1] Hageman, 2013. [2] Maricq, 1999
10 1001x10
2
1x103
1x104
1x105
1x106
1x107
1x108
1x109
1x1010
Avera
ged p
art
icle
num
ber
density (
#/c
m3)
dp (nm)
FC/O
42 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Jiao, 2014
Particulate size distributions
Page 43
SANDIA optical engine – HTC/LTC
Engine Parameter
Bore x stroke (cm) 13.97 x 15.24
Speed (rpm) 1200
Compression ratio (CR) 11.2:1
Swirl ratio 0.5
Number of nozzle holes 8
Orifice diameter (mm) 0.196
Included angle 152°
Fuel Diesel #2
Sector angle 45
HTC-diff./
premixed
LTC
Early/late
Amb. O2 % 21 12.7
SOI -7/-5 -22/0
Pin (bar) 2.33/1.92 2.14/2.02
Tin (C) 111/47 90/70
Fuel (mg) 61 56
Pinj (bar) 1200 1600
Expt. Data: Singh, 2007
Vishwanathan, 2010
43 CEFRC2-4, 2014
Soot in stratified charge engines
Part 4: Heat transfer, NOx and Soot Emissions
Page 44
SNL optical engine – HTC/LTC
HTC-Diffusion
LTC-Early inj.
Diffusion to premixed combustion, soot ↓
HTC to LTC, soot ↓
In-cylinder soot formation/oxidation
Difference in HTC and LTC soot amounts well
captured
-10 -5 0 5 10 15 20 25 30 35 40 45 500
2
4
6
8
10
12
14
16
18
20 HTC-Diffusion
HTC-Long ignition delay
LTC-Early injection
LTC-Late injection
Solid - Expt. (Singh et al. 2007)
Dashed - Model Predicted
In-c
ylin
der
soot
(g/k
g-f
)
CAD ATDC
-50 -40 -30 -20 -10 0 10 20 30 40 500
2
4
6
8
10 Expt. (Singh et al. 2007)
Model Predicted
CAD ATDC
Pre
ssure
(M
Pa)
0
200
400
600
800
1000
1200
1400
1600
1800
2000
2200
2400H
RR
(J/D
eg)
-50 -40 -30 -20 -10 0 10 20 30 40 500
2
4
6
8
10
HR
R (
J/D
eg)
Expt. (Singh et al. 2007)
Model Predicted
Pre
ssure
(M
Pa)
CAD ATDC
0
100
200
300
400
500
600
700
800
900
1000
44 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions Vishwanathan, 2010
Expt. Data: Singh, 2007
Page 45
Summary and current directions
Integration of soot model with multi-component vaporization and chemistry models
Extension to GDI and H/P/RCCI
Organic fraction modeling:
OF correlates with premixedness
Soot diameter comparisons with TEM
measurements obtained from various
combustion modes
Inception
H2 +
C2H2 assisted surface
growth
Coagulation
Coa
gula
tion
Oxidation by OH
Oxidation by O2
+ CO
+ H2
Gasoline/Diesel
Fuel-aromatic assisted
surface growth
H2 +
Need development/improvement
Fuel breakdown + fuel
aromatic led PAH growth
45 CEFRC2-4, 2014
Part 4: Heat transfer, NOx and Soot Emissions